2-methoxy-1-{4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}ethan-1-one

• ChemBase编号: 586991
• 分子式: C20H28N2O5
• 平均质量: 376.44672
• 单一同位素质量: 376.19982201
• SMILES: c1(C(=O)N2CCCC2)c(cc(cc1)OC)OC1CCN(C(=O)COC)CC1
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1cc(OC)ccc1C(=O)N1CCCC1
• InChI: InChI=1S/C20H28N2O5/c1-25-14-19(23)21-11-7-15(8-12-21)27-18-13-16(26-2)5-6-17(18)20(24)22-9-3-4-10-22/h5-6,13,15H,3-4,7-12,14H2,1-2H3
• InChIKey: XYUSDSISKPNEMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-methoxy-1-{4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}ethanone
• 别名: 1-(methoxyacetyl)-4-[5-methoxy-2-(1-pyrrolidinylcarbonyl)phenoxy]piperidine

理论计算性质

JChem

• Acid pKa: 19.83546
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.44127202
• LogD (pH = 7.4): 0.4412721
• Log P: 0.4412721
• 摩尔折射率: 101.5729 cm^3
• 极化性: 38.94413 Å^3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.47
• LOG S: -1.76
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 4